Mechanical properties of Mn-doped ZnO nanowires studied by first-principles calculations

First-principles calculations were performed to investigate the mechanical properties of ZnO nanowires and to study the doping and size effects. A series of strains were applied to ZnO nanowires in the axial direction and the elastic moduli of ZnO nanowires were obtained from the energy versus strai...

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Bibliographic Details
Published inInternational journal of minerals, metallurgy and materials Vol. 19; no. 1; pp. 89 - 94
Main Authors Gao, Zhan-jun, Gu, You-song, Wang, Xue-qiang, Zhang, Yue
Format Journal Article
LanguageEnglish
Published Beijing University of Science and Technology Beijing 2012
Springer Nature B.V
School of Materials Science and Engineering, University of Science and Technology Beijing, Beijing 100083, China
Subjects
Ceramics
Characterization and Evaluation of Materials
Chemical bonds
Chemistry and Materials Science
Composites
Corrosion and Coatings
Doping
First principles
Glass
Manganese
Materials Science
Mathematical analysis
Mechanical properties
Metallic Materials
Mn掺杂
Modulus of elasticity
Nanowires
Natural Materials
Size effects
Strain
Surfaces and Interfaces
Thin Films
Tribology
Zinc oxide
ZnO
力学性能
应变曲线
弹性模量
氧化锌纳米线
第一原理计算
规模效应
doping
first-principles calculations
nanowires
manganese
zinc oxide
mechanical properties
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Summary:First-principles calculations were performed to investigate the mechanical properties of ZnO nanowires and to study the doping and size effects. A series of strains were applied to ZnO nanowires in the axial direction and the elastic moduli of ZnO nanowires were obtained from the energy versus strain curves. Pure and Mn-doped ZnO nanowires with three different diameters （1.14, 1.43, and 1.74 nm） were studied. It is found that the elastic moduli of the ZnO nanowires are 146.5, 146.6, and 143.9 GPa, respectively, which are slightly larger than that of the bulk （140.1 GPa）, and they increase as the diameter decreases. The elastic moduli of the Mn-doped ZnO nanowires are 137.6, 141.8, and 141.0 GPa, which are slightly lower than those of the undoped ones by 6.1%, 3.3%, and 2.0%, respectively. The mechanisms of doping and size effect were discussed in terms of chemical bonding and geometry considerations.
Bibliography:First-principles calculations were performed to investigate the mechanical properties of ZnO nanowires and to study the doping and size effects. A series of strains were applied to ZnO nanowires in the axial direction and the elastic moduli of ZnO nanowires were obtained from the energy versus strain curves. Pure and Mn-doped ZnO nanowires with three different diameters （1.14, 1.43, and 1.74 nm） were studied. It is found that the elastic moduli of the ZnO nanowires are 146.5, 146.6, and 143.9 GPa, respectively, which are slightly larger than that of the bulk （140.1 GPa）, and they increase as the diameter decreases. The elastic moduli of the Mn-doped ZnO nanowires are 137.6, 141.8, and 141.0 GPa, which are slightly lower than those of the undoped ones by 6.1%, 3.3%, and 2.0%, respectively. The mechanisms of doping and size effect were discussed in terms of chemical bonding and geometry considerations.
11-5787/T
zinc oxide; nanowires; mechanical properties; doping; first-principles calculations; manganese
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ISSN:1674-4799
1869-103X
DOI:10.1007/s12613-012-0520-7